#------------------------------------------------------------------------------ #$Date: 2016-12-23 04:14:15 +0200 (Fri, 23 Dec 2016) $ #$Revision: 189328 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241990.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2241990 _cell_angle_alpha 90.000 _cell_angle_beta 97.754 _cell_angle_gamma 90.000 _cell_length_a 12.5730 _cell_length_b 5.4443 _cell_length_c 18.2266 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8389 _cod_data_source_file rz5200Isup2.hkl _cod_data_source_block I _shelx_title ' 14R in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.77 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 3 0 0 13475.48 12172.83 598.96 o 4 0 0 168.38 139.45 7.33 o 5 0 0 542.37 562.54 28.23 o 6 0 0 368.77 338.82 17.24 o 7 0 0 6.63 5.52 1.00 o 8 0 0 465.45 381.03 9.85 o 9 0 0 651.83 643.85 12.50 o 10 0 0 1220.14 1153.58 25.56 o 11 0 0 550.98 568.43 13.53 o 12 0 0 201.24 199.93 17.78 o 13 0 0 282.65 284.72 12.72 o 1 1 0 24265.80 21553.22 1126.16 o 2 1 0 7183.48 6894.66 339.03 o 3 1 0 23.43 32.33 1.94 o 4 1 0 69.78 59.45 2.69 o 5 1 0 166.11 167.83 4.66 o 6 1 0 1.80 1.34 0.28 o 7 1 0 2.79 2.91 0.29 o 8 1 0 15.21 21.59 0.50 o 9 1 0 400.29 368.19 5.62 o 10 1 0 395.34 421.90 6.44 o 11 1 0 101.70 102.06 2.15 o 12 1 0 153.36 179.16 5.01 o 13 1 0 132.87 133.55 6.67 o 14 1 0 13.08 14.01 1.29 o 0 2 0 65.46 35.99 2.16 o 1 2 0 0.58 0.86 0.22 o 3 2 0 79.98 77.38 3.66 o 4 2 0 0.18 1.51 0.43 o 5 2 0 96.86 84.70 2.97 o 6 2 0 2.82 9.64 0.41 o 7 2 0 22.40 19.26 0.60 o 8 2 0 11.94 14.82 0.52 o 9 2 0 18.66 19.11 0.66 o 10 2 0 31.97 41.45 1.13 o 11 2 0 2.88 1.20 0.27 o 12 2 0 0.02 0.34 0.44 o 13 2 0 3.59 8.29 0.70 o 1 3 0 45.12 45.09 1.48 o 2 3 0 129.85 118.30 2.95 o 3 3 0 4.74 7.31 0.86 o 4 3 0 419.48 455.03 7.37 o 5 3 0 1.07 0.59 0.21 o 6 3 0 65.55 63.10 1.40 o 7 3 0 77.39 68.24 1.40 o 8 3 0 1.45 3.02 0.29 o 9 3 0 8.68 15.19 0.59 o 10 3 0 9.35 10.95 0.54 o 11 3 0 0.36 0.35 0.25 o 12 3 0 6.51 5.88 0.45 o 0 4 0 252.45 240.43 6.35 o 1 4 0 49.66 49.30 1.22 o 2 4 0 111.85 109.49 2.32 o 3 4 0 599.84 577.53 10.27 o 4 4 0 6.09 6.92 0.45 o 5 4 0 188.45 192.69 3.41 o 6 4 0 118.54 116.27 2.39 o 7 4 0 21.88 20.28 0.91 o 8 4 0 0.36 3.84 0.40 o 9 4 0 29.73 28.74 0.90 o 10 4 0 0.09 0.62 0.25 o 11 4 0 5.52 5.38 0.40 o 1 5 0 66.29 69.92 1.64 o 2 5 0 223.12 212.37 4.95 o 3 5 0 0.33 0.66 0.71 o 4 5 0 145.89 138.65 4.94 o 5 5 0 3.15 1.61 0.38 o 6 5 0 6.48 6.47 0.47 o 7 5 0 3.00 5.71 0.45 o 8 5 0 4.09 3.47 0.28 o 9 5 0 0.73 0.80 0.28 o 0 6 0 1.31 0.86 0.86 o 1 6 0 0.01 -0.35 0.35 o 2 6 0 12.02 14.93 0.89 o 3 6 0 0.08 0.78 0.44 o 4 6 0 0.40 0.54 0.44 o -14 1 1 4.27 4.74 0.86 o -13 1 1 7.90 7.17 0.65 o -12 1 1 144.85 141.43 3.58 o -11 1 1 40.82 41.15 1.17 o -10 1 1 2.98 5.73 0.33 o -9 1 1 6.81 9.50 0.32 o -8 1 1 31.33 48.45 0.81 o -7 1 1 70.92 52.58 1.09 o -6 1 1 151.43 151.41 4.28 o -5 1 1 5.38 5.79 1.40 o -4 1 1 454.03 492.57 17.37 o -3 1 1 0.33 3.45 0.65 o -2 1 1 3133.92 2976.72 146.56 o -1 1 1 1501.05 1416.26 57.98 o 0 1 1 90.64 70.53 2.38 o 1 1 1 11347.28 10374.36 340.11 o 2 1 1 792.99 745.01 24.29 o 3 1 1 72.09 61.40 1.87 o 4 1 1 2125.56 2174.44 68.46 o 5 1 1 660.09 658.24 20.91 o 6 1 1 549.00 641.75 19.73 o 7 1 1 26.11 25.89 0.89 o 8 1 1 9.27 10.50 0.37 o 9 1 1 754.77 725.38 11.61 o 10 1 1 79.68 81.69 1.60 o 11 1 1 81.27 87.37 2.00 o 12 1 1 101.32 116.62 7.92 o 13 1 1 16.50 15.78 2.37 o 14 1 1 0.43 0.00 0.65 o -13 2 1 30.77 32.92 1.32 o -12 2 1 0.25 1.22 0.50 o -11 2 1 118.10 128.06 2.68 o -10 2 1 81.12 76.05 1.61 o -9 2 1 0.02 0.16 0.22 o -8 2 1 15.18 14.30 0.68 o -7 2 1 45.13 46.43 0.90 o -6 2 1 5.89 3.27 0.34 o -5 2 1 100.91 144.81 4.07 o -4 2 1 106.51 107.55 5.82 o -3 2 1 115.59 90.52 4.96 o -2 2 1 1873.87 1972.83 73.17 o -1 2 1 2006.68 1808.58 58.25 o 0 2 1 1684.38 1645.44 53.28 o 1 2 1 203.25 217.10 7.30 o 2 2 1 14.38 21.27 2.05 o 3 2 1 27.65 30.61 1.72 o 4 2 1 113.98 110.78 4.96 o 5 2 1 1337.20 1400.03 48.82 o 6 2 1 9.15 16.79 0.51 o 7 2 1 3.64 1.38 0.20 o 8 2 1 271.89 291.55 5.32 o 9 2 1 32.85 36.20 1.02 o 10 2 1 282.54 293.81 6.73 o 11 2 1 226.26 238.95 4.72 o 12 2 1 4.93 6.48 0.50 o 13 2 1 21.69 23.65 2.48 o -12 3 1 64.20 66.60 2.95 o -11 3 1 17.60 14.10 0.56 o -10 3 1 26.70 36.81 1.04 o -9 3 1 252.26 247.68 4.91 o -8 3 1 58.65 53.15 1.15 o -7 3 1 388.26 378.33 6.15 o -6 3 1 159.58 150.12 2.84 o -5 3 1 11.97 13.20 0.48 o -4 3 1 227.40 199.97 3.41 o -3 3 1 550.77 577.07 28.02 o -2 3 1 22.30 21.99 1.29 o -1 3 1 1181.50 1176.41 56.79 o 0 3 1 149.35 171.99 7.54 o 1 3 1 217.55 226.74 9.91 o 2 3 1 1025.95 976.63 19.27 o 3 3 1 10.95 3.84 0.39 o 4 3 1 50.06 55.52 1.08 o 5 3 1 239.67 246.30 4.41 o 6 3 1 2.96 3.86 0.33 o 7 3 1 281.41 293.92 4.86 o 8 3 1 81.28 77.92 1.54 o 9 3 1 173.94 185.53 3.48 o 10 3 1 63.53 68.75 1.66 o 11 3 1 6.11 7.09 0.45 o 12 3 1 46.54 45.61 1.62 o 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o 6 5 1 12.50 10.77 0.57 o 7 5 1 146.67 138.21 2.91 o 8 5 1 11.89 14.45 0.63 o 9 5 1 7.21 5.68 0.52 o -4 6 1 24.15 23.50 1.12 o -3 6 1 56.96 58.93 1.90 o -2 6 1 34.57 38.60 1.83 o -1 6 1 15.16 15.79 1.29 o 0 6 1 9.68 13.73 0.89 o 1 6 1 7.42 8.76 1.03 o 2 6 1 2.20 2.73 0.47 o 3 6 1 58.93 55.16 1.81 o 4 6 1 2.20 4.27 0.53 o -14 0 2 78.64 87.94 4.53 o -13 0 2 327.93 289.20 7.62 o -12 0 2 0.26 1.33 0.48 o -11 0 2 95.55 97.95 2.67 o -10 0 2 378.85 394.41 8.96 o -9 0 2 118.95 124.48 2.60 o -8 0 2 575.04 608.33 12.30 o -7 0 2 3013.84 3295.41 74.13 o -6 0 2 112.13 151.95 8.19 o -5 0 2 7558.65 8355.75 411.02 o -4 0 2 1070.30 1005.03 49.79 o -3 0 2 7537.31 7821.02 384.73 o 2 0 2 4948.47 4720.92 152.65 o 3 0 2 238.06 196.57 6.47 o 4 0 2 1811.98 1800.12 73.71 o 5 0 2 91.16 124.79 5.39 o 7 0 2 455.02 475.65 15.15 o 8 0 2 1267.82 1216.87 30.46 o 9 0 2 2367.53 2351.27 65.83 o 10 0 2 512.81 536.54 15.51 o 11 0 2 611.61 606.25 19.40 o 12 0 2 60.16 53.02 3.23 o 13 0 2 0.13 1.29 0.86 o 14 0 2 90.43 78.02 3.88 o -14 1 2 105.29 94.38 4.31 o -13 1 2 3.82 6.36 0.65 o -12 1 2 94.12 98.35 2.35 o -11 1 2 107.05 99.08 2.01 o -10 1 2 49.27 45.43 1.01 o -9 1 2 945.38 912.15 12.41 o -8 1 2 107.12 115.54 1.52 o -7 1 2 0.70 1.92 0.30 o -6 1 2 3528.98 3765.24 99.98 o -5 1 2 10.78 6.99 0.53 o -4 1 2 1757.19 1810.41 63.17 o -3 1 2 1455.27 1384.42 48.31 o -1 1 2 463.21 508.66 20.91 o 0 1 2 14.68 23.06 1.08 o 1 1 2 5045.08 4816.41 154.99 o 2 1 2 224.29 242.54 8.02 o 3 1 2 999.96 1075.92 34.80 o 4 1 2 902.29 950.77 30.81 o 5 1 2 1070.93 1080.68 44.40 o 6 1 2 415.83 392.05 12.21 o 7 1 2 1745.77 1733.37 35.17 o 8 1 2 577.27 575.31 8.58 o 9 1 2 41.25 47.45 1.13 o 10 1 2 1064.23 1057.77 19.48 o 11 1 2 1.07 2.60 0.30 o 12 1 2 23.18 21.94 1.56 o 13 1 2 127.17 118.33 5.60 o -13 2 2 46.72 45.98 1.66 o -12 2 2 22.77 22.23 1.16 o -11 2 2 43.34 43.80 1.32 o -10 2 2 457.43 420.12 7.36 o -9 2 2 32.65 31.58 0.76 o -8 2 2 144.89 130.05 1.95 o -7 2 2 310.20 310.73 4.34 o -6 2 2 0.21 0.86 0.28 o -5 2 2 179.87 155.59 4.46 o -4 2 2 518.68 504.63 16.91 o -3 2 2 8.04 6.90 0.86 o -2 2 2 46.62 59.27 2.02 o -1 2 2 288.48 297.02 8.18 o 0 2 2 20.14 21.54 1.40 o 1 2 2 269.29 333.34 11.03 o 2 2 2 52.57 45.27 1.83 o 3 2 2 285.08 235.30 8.08 o 4 2 2 216.70 231.27 9.91 o 5 2 2 306.84 309.72 9.79 o 6 2 2 771.41 743.51 12.82 o 7 2 2 141.67 143.55 2.48 o 8 2 2 1.10 0.54 0.61 o 9 2 2 364.37 343.79 6.05 o 10 2 2 125.04 114.41 2.47 o 11 2 2 25.52 24.65 0.81 o 12 2 2 34.91 28.64 0.83 o 13 2 2 0.84 1.51 0.65 o -13 3 2 9.41 9.51 0.83 o -12 3 2 10.13 8.66 0.70 o -11 3 2 67.60 60.82 1.41 o -10 3 2 9.67 10.60 0.50 o -9 3 2 86.48 82.82 1.70 o -8 3 2 163.52 170.61 2.95 o -7 3 2 59.29 68.75 1.39 o -6 3 2 273.78 284.58 4.76 o -5 3 2 63.72 60.72 1.25 o -4 3 2 85.49 96.58 1.77 o -3 3 2 1.20 4.01 0.61 o -2 3 2 69.33 79.47 2.85 o -1 3 2 407.52 441.14 19.07 o 0 3 2 24.76 25.77 2.05 o 1 3 2 109.50 101.21 2.64 o 2 3 2 4.41 1.74 0.32 o 3 3 2 142.53 143.82 3.14 o 4 3 2 394.83 355.96 5.55 o 5 3 2 232.49 240.89 4.05 o 6 3 2 8.96 6.25 0.42 o 7 3 2 91.29 94.24 1.95 o 8 3 2 251.18 250.18 4.57 o 9 3 2 47.94 46.44 1.27 o 10 3 2 43.47 41.09 1.15 o 11 3 2 18.38 15.05 0.60 o 12 3 2 1.40 0.89 0.31 o -11 4 2 4.44 2.75 0.28 o -10 4 2 89.46 77.09 1.71 o -9 4 2 4.45 4.18 0.37 o -8 4 2 31.60 34.25 0.94 o -7 4 2 116.21 125.34 2.74 o -6 4 2 1.01 2.51 0.40 o -5 4 2 174.40 195.96 3.44 o -4 4 2 51.14 51.05 1.23 o -3 4 2 73.07 71.96 1.46 o -2 4 2 20.57 15.72 0.68 o -1 4 2 56.36 51.25 1.33 o 0 4 2 34.72 26.07 0.71 o 1 4 2 35.48 47.86 1.13 o 2 4 2 30.43 29.73 1.05 o 3 4 2 234.38 208.22 3.74 o 4 4 2 16.87 17.49 0.65 o 5 4 2 154.91 131.37 2.65 o 6 4 2 159.90 171.76 3.32 o 7 4 2 21.90 29.18 1.00 o 8 4 2 15.13 16.94 0.72 o 9 4 2 38.07 37.68 1.09 o 10 4 2 14.89 13.91 0.58 o 11 4 2 19.67 17.81 0.83 o -9 5 2 32.63 25.82 0.90 o -8 5 2 2.92 1.88 0.22 o -7 5 2 0.16 0.47 0.25 o -6 5 2 17.54 19.32 1.21 o -5 5 2 9.04 11.27 0.66 o -4 5 2 15.79 15.62 0.81 o -3 5 2 54.82 56.49 1.67 o -2 5 2 130.02 126.28 3.15 o -1 5 2 8.50 6.14 0.52 o 0 5 2 43.35 53.73 1.71 o 1 5 2 24.37 24.82 1.01 o 2 5 2 0.44 3.02 0.71 o 3 5 2 24.89 22.70 1.26 o 4 5 2 81.07 75.96 2.56 o 5 5 2 32.82 38.08 1.29 o 6 5 2 0.42 1.10 0.61 o 7 5 2 26.64 24.92 1.03 o 8 5 2 0.02 0.33 0.26 o 9 5 2 5.63 3.23 0.86 o -4 6 2 0.35 1.08 0.61 o -3 6 2 0.08 1.08 0.61 o -2 6 2 14.18 16.43 1.62 o -1 6 2 8.15 6.39 0.59 o 0 6 2 6.79 10.43 0.63 o 1 6 2 7.19 9.46 0.73 o 2 6 2 0.93 0.86 0.44 o 3 6 2 2.94 3.71 0.53 o 4 6 2 0.11 0.09 0.52 o -14 1 3 18.34 20.70 1.22 o -13 1 3 2.72 4.11 0.52 o -12 1 3 1.43 2.87 0.37 o -11 1 3 25.19 25.22 0.82 o -10 1 3 0.15 0.64 0.25 o -9 1 3 163.35 144.45 2.04 o -8 1 3 36.15 33.32 0.56 o -7 1 3 6.32 12.40 0.43 o -6 1 3 788.67 857.36 20.29 o -5 1 3 206.42 247.12 7.07 o -4 1 3 371.68 413.56 11.52 o -3 1 3 255.48 233.19 8.38 o -2 1 3 409.70 386.63 10.37 o -1 1 3 1526.35 1662.89 52.06 o 0 1 3 895.50 918.81 37.72 o 1 1 3 362.15 482.58 25.43 o 2 1 3 207.90 183.73 5.17 o 3 1 3 9.86 2.85 0.36 o 4 1 3 6.19 4.53 0.39 o 5 1 3 159.60 181.91 7.76 o 6 1 3 67.80 77.57 2.23 o 7 1 3 92.20 119.45 2.68 o 8 1 3 0.49 4.90 0.64 o 9 1 3 169.35 174.97 3.50 o 10 1 3 68.18 72.18 1.70 o 11 1 3 73.65 82.97 2.67 o 12 1 3 0.12 0.02 0.25 o 13 1 3 0.48 0.00 0.65 o -13 2 3 11.99 16.58 0.91 o -12 2 3 17.05 21.96 1.16 o -11 2 3 4.22 3.89 0.52 o -10 2 3 17.75 19.22 0.59 o -9 2 3 147.45 158.18 2.74 o -8 2 3 41.53 33.45 0.75 o -7 2 3 79.01 84.45 1.23 o -6 2 3 2.21 2.43 0.23 o -5 2 3 707.06 746.31 24.79 o -4 2 3 2.62 2.91 0.46 o -3 2 3 32.40 30.29 0.98 o -2 2 3 1213.46 1193.90 37.62 o -1 2 3 121.90 118.11 5.17 o 0 2 3 20.11 22.28 1.72 o 1 2 3 27.99 35.16 1.39 o 2 2 3 451.28 412.51 13.62 o 3 2 3 12.87 19.72 1.03 o 4 2 3 76.73 52.69 1.91 o 5 2 3 2.82 1.70 0.45 o 6 2 3 62.10 61.25 1.33 o 7 2 3 139.92 155.98 2.74 o 8 2 3 292.07 318.27 8.27 o 9 2 3 62.23 68.52 1.47 o 10 2 3 12.05 11.69 0.58 o 11 2 3 15.92 17.81 2.18 o 12 2 3 24.64 25.78 0.96 o 13 2 3 0.56 -0.43 0.65 o -13 3 3 18.24 16.16 1.51 o -12 3 3 16.42 15.87 0.91 o -11 3 3 95.46 94.40 2.11 o -10 3 3 15.17 21.60 0.71 o -9 3 3 24.49 17.45 0.60 o -8 3 3 336.31 373.87 6.55 o -7 3 3 149.20 133.45 2.39 o -6 3 3 305.16 324.83 5.38 o -5 3 3 0.37 0.37 0.18 o -4 3 3 132.37 123.61 2.21 o -3 3 3 607.46 571.38 27.37 o -2 3 3 141.89 150.00 4.97 o -1 3 3 701.01 698.32 28.88 o 0 3 3 662.44 664.63 24.14 o 1 3 3 52.12 45.55 1.36 o 2 3 3 1093.76 1082.99 22.52 o 3 3 3 89.32 83.44 1.79 o 4 3 3 100.58 106.55 1.97 o 5 3 3 309.96 316.01 5.29 o 6 3 3 68.59 67.34 1.40 o 7 3 3 203.41 219.13 4.05 o 8 3 3 303.21 330.73 6.47 o 9 3 3 2.41 1.74 0.35 o 10 3 3 65.42 72.62 1.75 o 11 3 3 74.58 79.17 1.78 o 12 3 3 0.58 0.67 0.30 o -11 4 3 14.58 14.30 0.51 o -10 4 3 100.12 96.59 2.06 o -9 4 3 32.51 35.06 0.98 o -8 4 3 15.56 17.73 0.56 o -7 4 3 365.36 375.23 6.62 o -6 4 3 52.33 54.93 1.24 o -5 4 3 223.47 228.82 4.22 o -4 4 3 98.26 94.44 1.94 o -3 4 3 36.87 36.00 0.91 o -2 4 3 351.00 335.08 6.72 o -1 4 3 277.78 274.10 4.69 o 0 4 3 49.38 49.78 1.52 o 1 4 3 910.05 925.94 15.45 o 2 4 3 50.67 49.96 1.29 o 3 4 3 631.90 650.58 12.89 o 4 4 3 93.47 101.46 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